(2R)-N-hydroxy-3-methyl-2-[N-(propan-2-yloxy)4-phenylbenzenesulfonamido]butanamide

• ChemBase编号: 154015
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: CC(C)[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)c1ccccc1)OC(C)C)C(C)C
• InChI: InChI=1S/C20H26N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19,24H,1-4H3,(H,21,23)/t19-/m1/s1
• InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-3-methyl-2-[N-(propan-2-yloxy)4-phenylbenzenesulfonamido]butanamide
• IUPAC传统名: (2R)-N-hydroxy-2-(N-isopropoxy4-phenylbenzenesulfonamido)-3-methylbutanamide
• 别名: APR 101; (2R)-2-[([1,1′-Biphenyl]-4-ylsulfonyl)(1-methylethoxy)amino]-N-hydroxy-3-methyl-butanamide; (R)-N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)-3-methylbutanamide; ARP 101

登记号

• CAS号: 849773-64-4
• MDL号: MFCD09753277
• PubChem SID: 162248154
• PubChem CID: 11292680

理论计算性质

• Acid pKa: 8.687089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7221775
• LogD (pH = 7.4): 3.700702
• Log P: 3.7224584
• 摩尔折射率: 106.824 cm^3
• 极化性: 43.79638 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL; H2O: insoluble
• 外观: solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H26N2O5S

详细说明

Sigma Aldrich - A8356

Application
ARP 101 is a MMP-2 selective inhibitor. ARP 101 has diverse physiological roles including wound healing, cancer metastasis, angiogenesis, tissue remodeling in development, and embryogenesis.
Biochem/physiol Actions
ARP 101 is a MMP-2 selective inhibitor (Gelatinase A, EC 3.4.24.24; TBE-1; LG4A; MONA; Type IV Collagenase). ARP 101 has diverse physiological roles including wound healing, cancer metastasis, angiogenesis, tissue remodeling in development and embryogenesis. IC50 = 0.81 nM on MMP-2.